N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide

C18H16ClN3OS2 — CID 44957852

IUPACN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(SCc3cccc(Cl)c3)s2)cc1C
InChIInChI=1S/C18H16ClN3OS2/c1-11-6-7-14(8-12(11)2)16(23)20-17-21-22-18(25-17)24-10-13-4-3-5-15(19)9-13/h3-9H,10H2,1-2H3,(H,20,21,23)
InChIKeyHRPUZPYCVMGKOW-UHFFFAOYSA-N
MW389.93 g/mol
LogP5.35
Rot. Bonds5

About N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide

N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide (PubChem CID 44957852) has the molecular formula C18H16ClN3OS2 and a molecular weight of 389.93 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
PubChem CID44957852
Molecular FormulaC18H16ClN3OS2
Molecular Weight389.93 g/mol
Exact Mass389.04
IUPAC NameN-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(SCc3cccc(Cl)c3)s2)cc1C
InChIInChI=1S/C18H16ClN3OS2/c1-11-6-7-14(8-12(11)2)16(23)20-17-21-22-18(25-17)24-10-13-4-3-5-15(19)9-13/h3-9H,10H2,1-2H3,(H,20,21,23)
InChIKeyHRPUZPYCVMGKOW-UHFFFAOYSA-N
XLogP5.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957849
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
3,4-dimethyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3319569
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 44957677
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3357173
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide (CID 44957852) is N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2nnc(SCc3cccc(Cl)c3)s2)cc1C.
What is the InChIKey of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide?
The InChIKey is HRPUZPYCVMGKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS2/c1-11-6-7-14(8-12(11)2)16(23)20-17-21-22-18(25-17)24-10-13-4-3-5-15(19)9-13/h3-9H,10H2,1-2H3,(H,20,21,23).
What are the key properties of N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide?
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide has a molecular weight of 389.93 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 44957852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).